tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C35H48N4O5 — CID 159040452

IUPACtert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)c3ccccc3-c3ccccc3)C2C1.CC(C)(C)OC(=O)N1CCC2CNC2C1
InChIInChI=1S/C24H28N2O3.C11H20N2O2/c1-24(2,3)29-23(28)25-14-13-18-15-26(21(18)16-25)22(27)20-12-8-7-11-19(20)17-9-5-4-6-10-17;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h4-12,18,21H,13-16H2,1-3H3;8-9,12H,4-7H2,1-3H3
InChIKeyJVZHXPHAKLZZNF-UHFFFAOYSA-N
MW604.79 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 159040452) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID159040452
Molecular FormulaC35H48N4O5
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC Nametert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)c3ccccc3-c3ccccc3)C2C1.CC(C)(C)OC(=O)N1CCC2CNC2C1
InChIInChI=1S/C24H28N2O3.C11H20N2O2/c1-24(2,3)29-23(28)25-14-13-18-15-26(21(18)16-25)22(27)20-12-8-7-11-19(20)17-9-5-4-6-10-17;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h4-12,18,21H,13-16H2,1-3H3;8-9,12H,4-7H2,1-3H3
InChIKeyJVZHXPHAKLZZNF-UHFFFAOYSA-N
XLogP5.65
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 131732983
8-benzyl-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid;tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 160857585
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 83824814
tert-butyl (3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129407483
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 159040452) is tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(C(=O)c3ccccc3-c3ccccc3)C2C1.CC(C)(C)OC(=O)N1CCC2CNC2C1.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is JVZHXPHAKLZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.C11H20N2O2/c1-24(2,3)29-23(28)25-14-13-18-15-26(21(18)16-25)22(27)20-12-8-7-11-19(20)17-9-5-4-6-10-17;1-11(2,3)15-10(14)13-5-4-8-6-12-9(8)7-13/h4-12,18,21H,13-16H2,1-3H3;8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 604.79 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 159040452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).